N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]-N-methylmethanesulfonamide

C25H33Cl2N5O3S — CID 159438562

IUPACN-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]-N-methylmethanesulfonamide
SMILESCc1c(CCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CC[C@H](N(C)S(C)(=O)=O)C2)CC1
InChIInChI=1S/C25H33Cl2N5O3S/c1-17-23(7-5-18-4-6-21(26)22(27)14-18)28-16-29-24(17)25(33)31-11-8-19(9-12-31)32-13-10-20(15-32)30(2)36(3,34)35/h4,6,14,16,19-20H,5,7-13,15H2,1-3H3/t20-/m0/s1
InChIKeyLRWPJLDPWBIBJI-FQEVSTJZSA-N
MW554.54 g/mol
LogP3.45
Rot. Bonds7

About N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]-N-methylmethanesulfonamide

N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]-N-methylmethanesulfonamide (PubChem CID 159438562) has the molecular formula C25H33Cl2N5O3S and a molecular weight of 554.54 g/mol. Its IUPAC name is N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]-N-methylmethanesulfonamide
PubChem CID159438562
Molecular FormulaC25H33Cl2N5O3S
Molecular Weight554.54 g/mol
Exact Mass553.17
IUPAC NameN-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]-N-methylmethanesulfonamide
SMILESCc1c(CCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CC[C@H](N(C)S(C)(=O)=O)C2)CC1
InChIInChI=1S/C25H33Cl2N5O3S/c1-17-23(7-5-18-4-6-21(26)22(27)14-18)28-16-29-24(17)25(33)31-11-8-19(9-12-31)32-13-10-20(15-32)30(2)36(3,34)35/h4,6,14,16,19-20H,5,7-13,15H2,1-3H3/t20-/m0/s1
InChIKeyLRWPJLDPWBIBJI-FQEVSTJZSA-N
XLogP3.45
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.54
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]-N-methylmethanesulfonamide (CID 159438562) is N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]-N-methylmethanesulfonamide is Cc1c(CCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CC[C@H](N(C)S(C)(=O)=O)C2)CC1.
What is the InChIKey of N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]-N-methylmethanesulfonamide?
The InChIKey is LRWPJLDPWBIBJI-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H33Cl2N5O3S/c1-17-23(7-5-18-4-6-21(26)22(27)14-18)28-16-29-24(17)25(33)31-11-8-19(9-12-31)32-13-10-20(15-32)30(2)36(3,34)35/h4,6,14,16,19-20H,5,7-13,15H2,1-3H3/t20-/m0/s1.
What are the key properties of N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]-N-methylmethanesulfonamide?
N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]-N-methylmethanesulfonamide has a molecular weight of 554.54 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 159438562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).