N-cyclopropyl-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanamide

C38H50FN5O2 — CID 58728729

IUPACN-cyclopropyl-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)CC(C)(C)CC(=O)NC2CC2)CC1
InChIInChI=1S/C38H50FN5O2/c1-26-40-33-9-4-5-10-34(33)44(26)32-22-30-13-14-31(23-32)43(30)20-17-38(27-7-6-8-28(39)21-27)15-18-42(19-16-38)36(46)25-37(2,3)24-35(45)41-29-11-12-29/h4-10,21,29-32H,11-20,22-25H2,1-3H3,(H,41,45)/t30-,31+,32?
InChIKeyLANHUORHKXSOAN-BCFRNYDHSA-N
MW627.85 g/mol
LogP6.69
Rot. Bonds10

About N-cyclopropyl-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanamide

N-cyclopropyl-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanamide (PubChem CID 58728729) has the molecular formula C38H50FN5O2 and a molecular weight of 627.85 g/mol. Its IUPAC name is N-cyclopropyl-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanamide.

Molecular Properties

Compound NameN-cyclopropyl-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanamide
PubChem CID58728729
Molecular FormulaC38H50FN5O2
Molecular Weight627.85 g/mol
Exact Mass627.39
IUPAC NameN-cyclopropyl-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)CC(C)(C)CC(=O)NC2CC2)CC1
InChIInChI=1S/C38H50FN5O2/c1-26-40-33-9-4-5-10-34(33)44(26)32-22-30-13-14-31(23-32)43(30)20-17-38(27-7-6-8-28(39)21-27)15-18-42(19-16-38)36(46)25-37(2,3)24-35(45)41-29-11-12-29/h4-10,21,29-32H,11-20,22-25H2,1-3H3,(H,41,45)/t30-,31+,32?
InChIKeyLANHUORHKXSOAN-BCFRNYDHSA-N
XLogP6.69
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.85
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanamide?
The IUPAC name of N-cyclopropyl-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanamide (CID 58728729) is N-cyclopropyl-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanamide.
What is the SMILES notation for N-cyclopropyl-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanamide?
The canonical SMILES for N-cyclopropyl-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanamide is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)CC(C)(C)CC(=O)NC2CC2)CC1.
What is the InChIKey of N-cyclopropyl-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanamide?
The InChIKey is LANHUORHKXSOAN-BCFRNYDHSA-N. The full InChI is InChI=1S/C38H50FN5O2/c1-26-40-33-9-4-5-10-34(33)44(26)32-22-30-13-14-31(23-32)43(30)20-17-38(27-7-6-8-28(39)21-27)15-18-42(19-16-38)36(46)25-37(2,3)24-35(45)41-29-11-12-29/h4-10,21,29-32H,11-20,22-25H2,1-3H3,(H,41,45)/t30-,31+,32?.
What are the key properties of N-cyclopropyl-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanamide?
N-cyclopropyl-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanamide has a molecular weight of 627.85 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanamide is sourced from PubChem (CID 58728729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).