1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4R)-2-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-7-methyl-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide

C34H34F2N2O6 — CID 121301097

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4R)-2-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-7-methyl-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
SMILESCc1ccc2c(c1)O[C@@H](c1cccc(C(=O)N3CCCC(CO)C3)c1)C[C@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C34H34F2N2O6/c1-20-7-9-25-26(37-32(41)33(11-12-33)24-8-10-27-30(16-24)44-34(35,36)43-27)17-28(42-29(25)14-20)22-5-2-6-23(15-22)31(40)38-13-3-4-21(18-38)19-39/h2,5-10,14-16,21,26,28,39H,3-4,11-13,17-19H2,1H3,(H,37,41)/t21?,26-,28-/m1/s1
InChIKeyNEMVLZMKRMRUKV-OJOFUUPSSA-N
MW604.65 g/mol
LogP5.57
Rot. Bonds6

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4R)-2-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-7-methyl-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4R)-2-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-7-methyl-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide (PubChem CID 121301097) has the molecular formula C34H34F2N2O6 and a molecular weight of 604.65 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4R)-2-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-7-methyl-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4R)-2-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-7-methyl-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
PubChem CID121301097
Molecular FormulaC34H34F2N2O6
Molecular Weight604.65 g/mol
Exact Mass604.24
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4R)-2-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-7-methyl-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
SMILESCc1ccc2c(c1)O[C@@H](c1cccc(C(=O)N3CCCC(CO)C3)c1)C[C@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C34H34F2N2O6/c1-20-7-9-25-26(37-32(41)33(11-12-33)24-8-10-27-30(16-24)44-34(35,36)43-27)17-28(42-29(25)14-20)22-5-2-6-23(15-22)31(40)38-13-3-4-21(18-38)19-39/h2,5-10,14-16,21,26,28,39H,3-4,11-13,17-19H2,1H3,(H,37,41)/t21?,26-,28-/m1/s1
InChIKeyNEMVLZMKRMRUKV-OJOFUUPSSA-N
XLogP5.57
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.65
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4R)-2-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-7-methyl-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 121301389
4-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]-3-methylbenzoic acid
CID 146458258
(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-N-(1,3-dihydroxypropan-2-yl)-7-methoxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 121301145
3-[(2R,6S)-2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid
CID 121345267
3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid
CID 121301020
3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]cyclobutane-1-carboxylic acid
CID 121301131
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S)-7-methoxy-2-(1,4-oxazepane-2-carbonyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
CID 151175406
(3,5-dimethylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 42883607
N-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]propanamide
CID 110900071
2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 86313906
N-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylquinoline-2-carboxamide
CID 126800020
[3-(benzylamino)phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 111122402

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4R)-2-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-7-methyl-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4R)-2-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-7-methyl-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide (CID 121301097) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4R)-2-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-7-methyl-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4R)-2-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-7-methyl-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4R)-2-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-7-methyl-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide is Cc1ccc2c(c1)O[C@@H](c1cccc(C(=O)N3CCCC(CO)C3)c1)C[C@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4R)-2-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-7-methyl-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?
The InChIKey is NEMVLZMKRMRUKV-OJOFUUPSSA-N. The full InChI is InChI=1S/C34H34F2N2O6/c1-20-7-9-25-26(37-32(41)33(11-12-33)24-8-10-27-30(16-24)44-34(35,36)43-27)17-28(42-29(25)14-20)22-5-2-6-23(15-22)31(40)38-13-3-4-21(18-38)19-39/h2,5-10,14-16,21,26,28,39H,3-4,11-13,17-19H2,1H3,(H,37,41)/t21?,26-,28-/m1/s1.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4R)-2-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-7-methyl-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4R)-2-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-7-methyl-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide has a molecular weight of 604.65 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4R)-2-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-7-methyl-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 121301097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).