(4R)-1-[[2,4-dichloro-3-[[6-(1,1-difluoroethoxy)-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid

C27H30Cl2F2N2O3 — CID 162597743

IUPAC(4R)-1-[[2,4-dichloro-3-[[6-(1,1-difluoroethoxy)-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid
SMILESCc1cc(OC(C)(F)F)cc2c1cc(Cc1c(Cl)ccc(CN3CC[C@@H](C(=O)O)C(C)C3)c1Cl)n2C
InChIInChI=1S/C27H30Cl2F2N2O3/c1-15-9-19(36-27(3,30)31)12-24-21(15)10-18(32(24)4)11-22-23(28)6-5-17(25(22)29)14-33-8-7-20(26(34)35)16(2)13-33/h5-6,9-10,12,16,20H,7-8,11,13-14H2,1-4H3,(H,34,35)/t16?,20-/m1/s1
InChIKeyZNSVZABUSNLXGU-OTOKDRCRSA-N
MW539.45 g/mol
LogP6.92
Rot. Bonds7

About (4R)-1-[[2,4-dichloro-3-[[6-(1,1-difluoroethoxy)-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid

(4R)-1-[[2,4-dichloro-3-[[6-(1,1-difluoroethoxy)-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid (PubChem CID 162597743) has the molecular formula C27H30Cl2F2N2O3 and a molecular weight of 539.45 g/mol. Its IUPAC name is (4R)-1-[[2,4-dichloro-3-[[6-(1,1-difluoroethoxy)-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-1-[[2,4-dichloro-3-[[6-(1,1-difluoroethoxy)-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid
PubChem CID162597743
Molecular FormulaC27H30Cl2F2N2O3
Molecular Weight539.45 g/mol
Exact Mass538.16
IUPAC Name(4R)-1-[[2,4-dichloro-3-[[6-(1,1-difluoroethoxy)-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid
SMILESCc1cc(OC(C)(F)F)cc2c1cc(Cc1c(Cl)ccc(CN3CC[C@@H](C(=O)O)C(C)C3)c1Cl)n2C
InChIInChI=1S/C27H30Cl2F2N2O3/c1-15-9-19(36-27(3,30)31)12-24-21(15)10-18(32(24)4)11-22-23(28)6-5-17(25(22)29)14-33-8-7-20(26(34)35)16(2)13-33/h5-6,9-10,12,16,20H,7-8,11,13-14H2,1-4H3,(H,34,35)/t16?,20-/m1/s1
InChIKeyZNSVZABUSNLXGU-OTOKDRCRSA-N
XLogP6.92
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.45
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R)-1-[[2,4-dichloro-3-[[6-(1,1-difluoroethoxy)-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid with MolForge

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Related Compounds

(3S,4S)-1-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethoxy)indol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid
CID 172681222
3-[4-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methyl]piperazin-1-yl]cyclobutane-1-carboxylic acid
CID 172755238
2-[1-[[2,4-dichloro-3-[(4,6-dichloro-1-methylindol-2-yl)methyl]phenyl]methyl]piperidin-4-yl]acetic acid
CID 172798942
1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-fluoropiperidin-4-yl]ethanone
CID 158087129
1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid
CID 146494254
1-[2,4-dichloro-3-[[6-(2,2-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid
CID 146494076
2,4-dichloro-3-[(1,4-dimethyl-6-nitrosoindol-2-yl)methyl]benzoic acid
CID 146494487
3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carboxylic acid
CID 145206684
3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenoxy]cyclobutane-1-carboxylate
CID 154501026
1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,3-difluoropiperidin-4-yl]ethanone
CID 161446437
3-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one
CID 158667689
(3S,4S)-1-[2,4-dichloro-3-[6-(1,1-difluoroethyl)-1,4-dimethylindole-2-carbonyl]benzoyl]-3-methylpiperidine-4-carboxylic acid
CID 145206567

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[[2,4-dichloro-3-[[6-(1,1-difluoroethoxy)-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid?
The IUPAC name of (4R)-1-[[2,4-dichloro-3-[[6-(1,1-difluoroethoxy)-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid (CID 162597743) is (4R)-1-[[2,4-dichloro-3-[[6-(1,1-difluoroethoxy)-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for (4R)-1-[[2,4-dichloro-3-[[6-(1,1-difluoroethoxy)-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid?
The canonical SMILES for (4R)-1-[[2,4-dichloro-3-[[6-(1,1-difluoroethoxy)-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid is Cc1cc(OC(C)(F)F)cc2c1cc(Cc1c(Cl)ccc(CN3CC[C@@H](C(=O)O)C(C)C3)c1Cl)n2C.
What is the InChIKey of (4R)-1-[[2,4-dichloro-3-[[6-(1,1-difluoroethoxy)-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid?
The InChIKey is ZNSVZABUSNLXGU-OTOKDRCRSA-N. The full InChI is InChI=1S/C27H30Cl2F2N2O3/c1-15-9-19(36-27(3,30)31)12-24-21(15)10-18(32(24)4)11-22-23(28)6-5-17(25(22)29)14-33-8-7-20(26(34)35)16(2)13-33/h5-6,9-10,12,16,20H,7-8,11,13-14H2,1-4H3,(H,34,35)/t16?,20-/m1/s1.
What are the key properties of (4R)-1-[[2,4-dichloro-3-[[6-(1,1-difluoroethoxy)-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid?
(4R)-1-[[2,4-dichloro-3-[[6-(1,1-difluoroethoxy)-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid has a molecular weight of 539.45 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[[2,4-dichloro-3-[[6-(1,1-difluoroethoxy)-1,4-dimethylindol-2-yl]methyl]phenyl]methyl]-3-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 162597743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).