ethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylate

C32H36F6N6O3 — CID 86610679

IUPACethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(N[C@H]3C[C@@H](CC)Nc4ccc(OC)nc43)nc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C32H36F6N6O3/c1-4-22-16-25(28-23(40-22)6-7-27(43-28)46-3)42-30-39-17-26(44-10-8-19(9-11-44)29(45)47-5-2)24(41-30)14-18-12-20(31(33,34)35)15-21(13-18)32(36,37)38/h6-7,12-13,15,17,19,22,25,40H,4-5,8-11,14,16H2,1-3H3,(H,39,41,42)/t22-,25+/m1/s1
InChIKeyNRKJFXVQQJOPLV-RDGATRHJSA-N
MW666.67 g/mol
LogP7.04
Rot. Bonds9

About ethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylate

ethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylate (PubChem CID 86610679) has the molecular formula C32H36F6N6O3 and a molecular weight of 666.67 g/mol. Its IUPAC name is ethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylate
PubChem CID86610679
Molecular FormulaC32H36F6N6O3
Molecular Weight666.67 g/mol
Exact Mass666.28
IUPAC Nameethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(N[C@H]3C[C@@H](CC)Nc4ccc(OC)nc43)nc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C32H36F6N6O3/c1-4-22-16-25(28-23(40-22)6-7-27(43-28)46-3)42-30-39-17-26(44-10-8-19(9-11-44)29(45)47-5-2)24(41-30)14-18-12-20(31(33,34)35)15-21(13-18)32(36,37)38/h6-7,12-13,15,17,19,22,25,40H,4-5,8-11,14,16H2,1-3H3,(H,39,41,42)/t22-,25+/m1/s1
InChIKeyNRKJFXVQQJOPLV-RDGATRHJSA-N
XLogP7.04
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.67
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylate (CID 86610679) is ethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(N[C@H]3C[C@@H](CC)Nc4ccc(OC)nc43)nc2Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylate?
The InChIKey is NRKJFXVQQJOPLV-RDGATRHJSA-N. The full InChI is InChI=1S/C32H36F6N6O3/c1-4-22-16-25(28-23(40-22)6-7-27(43-28)46-3)42-30-39-17-26(44-10-8-19(9-11-44)29(45)47-5-2)24(41-30)14-18-12-20(31(33,34)35)15-21(13-18)32(36,37)38/h6-7,12-13,15,17,19,22,25,40H,4-5,8-11,14,16H2,1-3H3,(H,39,41,42)/t22-,25+/m1/s1.
What are the key properties of ethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylate?
ethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylate has a molecular weight of 666.67 g/mol, XLogP of 7.04, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydro-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]piperidine-4-carboxylate is sourced from PubChem (CID 86610679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).