methyl N-[(4S)-4-[2-[5-(1,1-difluoroethyl)-2-methoxyphenyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate

About methyl N-[(4S)-4-[2-[5-(1,1-difluoroethyl)-2-methoxyphenyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate

methyl N-[(4S)-4-[2-[5-(1,1-difluoroethyl)-2-methoxyphenyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate (PubChem CID 143840756) has the molecular formula C31H43F2N3O5 and a molecular weight of 575.70 g/mol. Its IUPAC name is methyl N-[(4S)-4-[2-[5-(1,1-difluoroethyl)-2-methoxyphenyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate.

Molecular Properties

Compound Name	methyl N-[(4S)-4-[2-[5-(1,1-difluoroethyl)-2-methoxyphenyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate
PubChem CID	143840756
Molecular Formula	C31H43F2N3O5
Molecular Weight	575.70 g/mol
Exact Mass	575.32
IUPAC Name	methyl N-[(4S)-4-[2-[5-(1,1-difluoroethyl)-2-methoxyphenyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate
SMILES	CNCCCC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c2ccccc2-c2cc(C(C)(F)F)ccc2OC)C1
InChI	InChI=1S/C31H43F2N3O5/c1-30(32,33)22-14-15-27(40-3)25(20-22)24-11-5-6-12-26(24)31(39,16-9-18-35-29(38)41-4)23-10-8-19-36(21-23)28(37)13-7-17-34-2/h5-6,11-12,14-15,20,23,34,39H,7-10,13,16-19,21H2,1-4H3,(H,35,38)/t23-,31+/m1/s1
InChIKey	AWRRVBZBQDHGBH-IPBJYNAHSA-N
XLogP	5.04
TPSA	100.13 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.70
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S)-4-[2-[5-(1,1-difluoroethyl)-2-methoxyphenyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate?

The IUPAC name of methyl N-[(4S)-4-[2-[5-(1,1-difluoroethyl)-2-methoxyphenyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate (CID 143840756) is methyl N-[(4S)-4-[2-[5-(1,1-difluoroethyl)-2-methoxyphenyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate.

What is the SMILES notation for methyl N-[(4S)-4-[2-[5-(1,1-difluoroethyl)-2-methoxyphenyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate?

The canonical SMILES for methyl N-[(4S)-4-[2-[5-(1,1-difluoroethyl)-2-methoxyphenyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate is CNCCCC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c2ccccc2-c2cc(C(C)(F)F)ccc2OC)C1.

What is the InChIKey of methyl N-[(4S)-4-[2-[5-(1,1-difluoroethyl)-2-methoxyphenyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate?

The InChIKey is AWRRVBZBQDHGBH-IPBJYNAHSA-N. The full InChI is InChI=1S/C31H43F2N3O5/c1-30(32,33)22-14-15-27(40-3)25(20-22)24-11-5-6-12-26(24)31(39,16-9-18-35-29(38)41-4)23-10-8-19-36(21-23)28(37)13-7-17-34-2/h5-6,11-12,14-15,20,23,34,39H,7-10,13,16-19,21H2,1-4H3,(H,35,38)/t23-,31+/m1/s1.

What are the key properties of methyl N-[(4S)-4-[2-[5-(1,1-difluoroethyl)-2-methoxyphenyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate?

methyl N-[(4S)-4-[2-[5-(1,1-difluoroethyl)-2-methoxyphenyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate has a molecular weight of 575.70 g/mol, XLogP of 5.04, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(4S)-4-[2-[5-(1,1-difluoroethyl)-2-methoxyphenyl]phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate is sourced from PubChem (CID 143840756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).