cis-(1R,3S)-1-[[4-chloro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide

C20H24ClFN4O4S — CID 171504710

IUPACcis-(1R,3S)-1-[[4-chloro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide
SMILESCON(C)C(=O)[C@@]1(Cc2ccc(Cl)c(-c3ncc(F)cn3)c2)CC[C@H](NS(C)(=O)=O)C1
InChIInChI=1S/C20H24ClFN4O4S/c1-26(30-2)19(27)20(7-6-15(10-20)25-31(3,28)29)9-13-4-5-17(21)16(8-13)18-23-11-14(22)12-24-18/h4-5,8,11-12,15,25H,6-7,9-10H2,1-3H3/t15-,20+/m0/s1
InChIKeyIGSDDUPWUJZGPZ-MGPUTAFESA-N
MW470.95 g/mol
LogP2.59
Rot. Bonds7

About cis-(1R,3S)-1-[[4-chloro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide

cis-(1R,3S)-1-[[4-chloro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide (PubChem CID 171504710) has the molecular formula C20H24ClFN4O4S and a molecular weight of 470.95 g/mol. Its IUPAC name is cis-(1R,3S)-1-[[4-chloro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-1-[[4-chloro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide
PubChem CID171504710
Molecular FormulaC20H24ClFN4O4S
Molecular Weight470.95 g/mol
Exact Mass470.12
IUPAC Namecis-(1R,3S)-1-[[4-chloro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide
SMILESCON(C)C(=O)[C@@]1(Cc2ccc(Cl)c(-c3ncc(F)cn3)c2)CC[C@H](NS(C)(=O)=O)C1
InChIInChI=1S/C20H24ClFN4O4S/c1-26(30-2)19(27)20(7-6-15(10-20)25-31(3,28)29)9-13-4-5-17(21)16(8-13)18-23-11-14(22)12-24-18/h4-5,8,11-12,15,25H,6-7,9-10H2,1-3H3/t15-,20+/m0/s1
InChIKeyIGSDDUPWUJZGPZ-MGPUTAFESA-N
XLogP2.59
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.95
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-[[4-chloro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-1-[[4-chloro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide (CID 171504710) is cis-(1R,3S)-1-[[4-chloro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-1-[[4-chloro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-1-[[4-chloro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide is CON(C)C(=O)[C@@]1(Cc2ccc(Cl)c(-c3ncc(F)cn3)c2)CC[C@H](NS(C)(=O)=O)C1.
What is the InChIKey of cis-(1R,3S)-1-[[4-chloro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide?
The InChIKey is IGSDDUPWUJZGPZ-MGPUTAFESA-N. The full InChI is InChI=1S/C20H24ClFN4O4S/c1-26(30-2)19(27)20(7-6-15(10-20)25-31(3,28)29)9-13-4-5-17(21)16(8-13)18-23-11-14(22)12-24-18/h4-5,8,11-12,15,25H,6-7,9-10H2,1-3H3/t15-,20+/m0/s1.
What are the key properties of cis-(1R,3S)-1-[[4-chloro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide?
cis-(1R,3S)-1-[[4-chloro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide has a molecular weight of 470.95 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-1-[[4-chloro-3-(5-fluoropyrimidin-2-yl)phenyl]methyl]-3-(methanesulfonamido)-N-methoxy-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 171504710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).