N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]-2-methylpropanamide

C30H34F2N2O — CID 46932800

IUPACN-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]-2-methylpropanamide
SMILESCc1cc(-c2ccccc2CCNC(=O)C(C)C)ccc1[C@H]1CNCC[C@@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C30H34F2N2O/c1-19(2)30(35)34-13-10-21-6-4-5-7-27(21)22-8-9-26(20(3)14-22)29-18-33-12-11-28(29)23-15-24(31)17-25(32)16-23/h4-9,14-17,19,28-29,33H,10-13,18H2,1-3H3,(H,34,35)/t28-,29-/m1/s1
InChIKeyICZIGPPDAHFFKX-FQLXRVMXSA-N
MW476.61 g/mol
LogP6.12
Rot. Bonds7

About N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]-2-methylpropanamide

N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]-2-methylpropanamide (PubChem CID 46932800) has the molecular formula C30H34F2N2O and a molecular weight of 476.61 g/mol. Its IUPAC name is N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]-2-methylpropanamide
PubChem CID46932800
Molecular FormulaC30H34F2N2O
Molecular Weight476.61 g/mol
Exact Mass476.26
IUPAC NameN-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]-2-methylpropanamide
SMILESCc1cc(-c2ccccc2CCNC(=O)C(C)C)ccc1[C@H]1CNCC[C@@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C30H34F2N2O/c1-19(2)30(35)34-13-10-21-6-4-5-7-27(21)22-8-9-26(20(3)14-22)29-18-33-12-11-28(29)23-15-24(31)17-25(32)16-23/h4-9,14-17,19,28-29,33H,10-13,18H2,1-3H3,(H,34,35)/t28-,29-/m1/s1
InChIKeyICZIGPPDAHFFKX-FQLXRVMXSA-N
XLogP6.12
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]-2-methylpropanamide (CID 46932800) is N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]-2-methylpropanamide is Cc1cc(-c2ccccc2CCNC(=O)C(C)C)ccc1[C@H]1CNCC[C@@H]1c1cc(F)cc(F)c1.
What is the InChIKey of N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]-2-methylpropanamide?
The InChIKey is ICZIGPPDAHFFKX-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H34F2N2O/c1-19(2)30(35)34-13-10-21-6-4-5-7-27(21)22-8-9-26(20(3)14-22)29-18-33-12-11-28(29)23-15-24(31)17-25(32)16-23/h4-9,14-17,19,28-29,33H,10-13,18H2,1-3H3,(H,34,35)/t28-,29-/m1/s1.
What are the key properties of N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]-2-methylpropanamide?
N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]-2-methylpropanamide has a molecular weight of 476.61 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]phenyl]ethyl]-2-methylpropanamide is sourced from PubChem (CID 46932800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).