N-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide

C23H35F3N4O2 — CID 46851476

IUPACN-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCC1(C)[C@H](CNC(=O)C2CCC(F)(F)CC2)CC[C@]1(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C23H35F3N4O2/c1-21(2)16(12-28-20(32)15-4-8-23(25,26)9-5-15)6-7-22(21,3)29-13-19(31)30-14-17(24)10-18(30)11-27/h15-18,29H,4-10,12-14H2,1-3H3,(H,28,32)/t16-,17-,18-,22-/m0/s1
InChIKeyWDVOOFVDNFHLAO-ORGXJRBJSA-N
MW456.55 g/mol
LogP3.18
Rot. Bonds6

About N-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide

N-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 46851476) has the molecular formula C23H35F3N4O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID46851476
Molecular FormulaC23H35F3N4O2
Molecular Weight456.55 g/mol
Exact Mass456.27
IUPAC NameN-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCC1(C)[C@H](CNC(=O)C2CCC(F)(F)CC2)CC[C@]1(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C23H35F3N4O2/c1-21(2)16(12-28-20(32)15-4-8-23(25,26)9-5-15)6-7-22(21,3)29-13-19(31)30-14-17(24)10-18(30)11-27/h15-18,29H,4-10,12-14H2,1-3H3,(H,28,32)/t16-,17-,18-,22-/m0/s1
InChIKeyWDVOOFVDNFHLAO-ORGXJRBJSA-N
XLogP3.18
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide (CID 46851476) is N-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide is CC1(C)[C@H](CNC(=O)C2CCC(F)(F)CC2)CC[C@]1(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of N-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is WDVOOFVDNFHLAO-ORGXJRBJSA-N. The full InChI is InChI=1S/C23H35F3N4O2/c1-21(2)16(12-28-20(32)15-4-8-23(25,26)9-5-15)6-7-22(21,3)29-13-19(31)30-14-17(24)10-18(30)11-27/h15-18,29H,4-10,12-14H2,1-3H3,(H,28,32)/t16-,17-,18-,22-/m0/s1.
What are the key properties of N-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3S)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2,2,3-trimethylcyclopentyl]methyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 46851476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).