N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide

C28H36F2N2O3 — CID 73355107

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC2(CC2)Oc2ccc(CC(C)(C)C)cc21
InChIInChI=1S/C28H36F2N2O3/c1-17(33)32-23(12-19-9-20(29)13-21(30)10-19)25(34)16-31-24-15-28(7-8-28)35-26-6-5-18(11-22(24)26)14-27(2,3)4/h5-6,9-11,13,23-25,31,34H,7-8,12,14-16H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1
InChIKeySWJXWKMGTGGMOC-CCDWMCETSA-N
MW486.60 g/mol
LogP4.61
Rot. Bonds8

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 73355107) has the molecular formula C28H36F2N2O3 and a molecular weight of 486.60 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID73355107
Molecular FormulaC28H36F2N2O3
Molecular Weight486.60 g/mol
Exact Mass486.27
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC2(CC2)Oc2ccc(CC(C)(C)C)cc21
InChIInChI=1S/C28H36F2N2O3/c1-17(33)32-23(12-19-9-20(29)13-21(30)10-19)25(34)16-31-24-15-28(7-8-28)35-26-6-5-18(11-22(24)26)14-27(2,3)4/h5-6,9-11,13,23-25,31,34H,7-8,12,14-16H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1
InChIKeySWJXWKMGTGGMOC-CCDWMCETSA-N
XLogP4.61
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (CID 73355107) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC2(CC2)Oc2ccc(CC(C)(C)C)cc21.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is SWJXWKMGTGGMOC-CCDWMCETSA-N. The full InChI is InChI=1S/C28H36F2N2O3/c1-17(33)32-23(12-19-9-20(29)13-21(30)10-19)25(34)16-31-24-15-28(7-8-28)35-26-6-5-18(11-22(24)26)14-27(2,3)4/h5-6,9-11,13,23-25,31,34H,7-8,12,14-16H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 486.60 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclopropane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 73355107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).