4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[8-chloro-2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylic acid

C35H36ClF6N7O2 — CID 87677923

IUPAC4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[8-chloro-2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylic acid
SMILESCCCN(CC1CC1)c1nc2c(Cl)cccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCN(C(=O)O)CC2)cn1
InChIInChI=1S/C35H36ClF6N7O2/c1-2-8-48(19-22-6-7-22)31-25(15-24-4-3-5-29(36)30(24)45-31)21-49(20-23-13-26(34(37,38)39)16-27(14-23)35(40,41)42)32-43-17-28(18-44-32)46-9-11-47(12-10-46)33(50)51/h3-5,13-18,22H,2,6-12,19-21H2,1H3,(H,50,51)
InChIKeyNGTCNFSOBLOYFZ-UHFFFAOYSA-N
MW736.16 g/mol
LogP8.35
Rot. Bonds11

About 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[8-chloro-2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylic acid

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[8-chloro-2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylic acid (PubChem CID 87677923) has the molecular formula C35H36ClF6N7O2 and a molecular weight of 736.16 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[8-chloro-2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[8-chloro-2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylic acid
PubChem CID87677923
Molecular FormulaC35H36ClF6N7O2
Molecular Weight736.16 g/mol
Exact Mass735.25
IUPAC Name4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[8-chloro-2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylic acid
SMILESCCCN(CC1CC1)c1nc2c(Cl)cccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCN(C(=O)O)CC2)cn1
InChIInChI=1S/C35H36ClF6N7O2/c1-2-8-48(19-22-6-7-22)31-25(15-24-4-3-5-29(36)30(24)45-31)21-49(20-23-13-26(34(37,38)39)16-27(14-23)35(40,41)42)32-43-17-28(18-44-32)46-9-11-47(12-10-46)33(50)51/h3-5,13-18,22H,2,6-12,19-21H2,1H3,(H,50,51)
InChIKeyNGTCNFSOBLOYFZ-UHFFFAOYSA-N
XLogP8.35
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.16
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[8-chloro-2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[8-chloro-2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[8-chloro-2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylic acid (CID 87677923) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[8-chloro-2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[8-chloro-2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[8-chloro-2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylic acid is CCCN(CC1CC1)c1nc2c(Cl)cccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCN(C(=O)O)CC2)cn1.
What is the InChIKey of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[8-chloro-2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylic acid?
The InChIKey is NGTCNFSOBLOYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClF6N7O2/c1-2-8-48(19-22-6-7-22)31-25(15-24-4-3-5-29(36)30(24)45-31)21-49(20-23-13-26(34(37,38)39)16-27(14-23)35(40,41)42)32-43-17-28(18-44-32)46-9-11-47(12-10-46)33(50)51/h3-5,13-18,22H,2,6-12,19-21H2,1H3,(H,50,51).
What are the key properties of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[8-chloro-2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylic acid?
4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[8-chloro-2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylic acid has a molecular weight of 736.16 g/mol, XLogP of 8.35, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[8-chloro-2-[cyclopropylmethyl(propyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87677923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).